Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation

Koji Yazawa; Furitsu Suzuki; Yusuke Nishiyama; Takuya Ohata; Akihiro Aoki; Katsuyuki Nishimura; Hironori Kaji; Tadashi Shimizu; Tetsuo Asakura

doi:10.1039/c2cc36300c

Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation

Chem Commun (Camb). 2012 Nov 25;48(91):11199-201. doi: 10.1039/c2cc36300c. Epub 2012 Oct 8.

Authors

Koji Yazawa¹, Furitsu Suzuki, Yusuke Nishiyama, Takuya Ohata, Akihiro Aoki, Katsuyuki Nishimura, Hironori Kaji, Tadashi Shimizu, Tetsuo Asakura

Affiliation

¹ Department of Biotechnology, Tokyo University of Agriculture and Technology, 2-24-16 Koganei, Tokyo, Japan.

PMID: 23044520
DOI: 10.1039/c2cc36300c

Abstract

The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel β-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Alanine / chemistry*
Hydrogen / chemistry
Magnetic Resonance Spectroscopy
Oligopeptides / chemistry
Protein Structure, Secondary

Substances

Oligopeptides
Hydrogen
Alanine